arXiv subjects

Marian Krajčí

Publications and source records attributed to Marian Krajčí.

3 recordsLinked to original sources

arXiv2023

Quasiperiodic gallium adlayer on i-Al-Pd-Mn

Using scanning tunneling microscopy (STM), low energy electron diffraction (LEED), and density functional theory (DFT), we demonstrate the formation of quasicrystalline gallium adlayer on icosahedral ($i$)-Al-Pd-Mn. Quasiperiodic motifs are evident in the STM topography images, including the Ga white flower (GaWF) and $τ$ inflated GaWF ($τ$-GaWF), where $τ$ is the golden mean. A larger and more complicated ring motif is also identified, comprised of a bright center and an outer ring of pentagons. The fast Fourier transform of the STM images exhibits distinct quasiperiodic spots, thereby establishing quasiperiodicity on a length scale of $\sim$350 nm. Based on our DFT calculations, the preferred adsorption sites of Ga on i-Al-Pd-Mn are determined to be either the Mn atoms at the center of the Penrose P1 tile or the vertices of the P1 tile containing Pd atoms at the center of a cluster of 5 Al atoms (5-Al). The GaWF motif is modeled by an inner 6 atom Ga cluster (6-Ga) around the central Mn atom and an outer ring of 5 Ga atoms adsorbed at the centers of the 5-Al clusters, both having pentagonal symmetry. The $τ$-GaWF motif is modeled by the 6-Ga arranged on the $τ$-P1 tiling, while the ring motif is modeled by Ga atoms adsorbed at the center of 5-Al clusters above a Pd atom. The side lengths and diameters of the GaWF, $τ$-GaWF, and the ring motifs are $τ$ scaled and show excellent agreement with the DFT-based models. An additional indication of the quasiperiodic characteristics of the Ga monolayer is the 5-fold LEED patterns that were detected throughout the entire range of beam energy that was measured.

cond-mat.mtrl-sci↗

arXiv2022

Decagonal Sn clathrate on $d$-Al-Ni-Co

Decagonal quasiperiodic ordering of Sn thin film on $d$-Al-Ni-Co, is shown based on scanning tunneling microscopy (STM), low-energy electron diffraction and density functional theory (DFT). Interestingly, the decagonal structural correlations are partially retained up to a large film thickness of 10 nm grown at a 165$\pm$10 K. The nucleation centers called 'Sn white flowers' identified by STM at submonolayer thickness are recognized as valid patches of the decagonal clathrate structure with low adsorption energies. Due to the excellent lattice matching (to within 1%) between columns of Sn dodecahedra in the clathrate structure and pentagonal motifs at the $d$-Al-Ni-Co surface, the interfacial energy favors clathrate over the competing Sn crystalline forms. DFT study of the Sn/Al-Ni-Co composite model shows good mechanical stability, as shown by the work of separation of Sn from Al-Ni-Co slab that is comparable to clathrate self-separation energy. The relaxed surface terminations of the R$_2$T$_4$ clathrate approximant are in self-similarity correspondence with the motifs observed in the STM images from monolayer to thickest Sn film.

cond-mat.mtrl-sci↗

arXiv2020

Quasiperiodic ordering in thick Sn layer on $i$-Al-Pd-Mn: A possible quasicrystalline clathrate

Realization of an elemental solid-state quasicrystal has remained a distant dream so far in spite of extensive work in this direction for almost two decades. Here, we report the discovery of quasiperiodic ordering in a thick layer of elemental Sn grown on icosahedral ($i$)-Al-Pd-Mn. The STM images and the LEED patterns of the Sn layer show specific structural signatures that portray quasiperiodicity but are distinct from the substrate. Photoemission spectroscopy reveals the existence of the pseudogap around the Fermi energy up to the maximal Sn thickness. The structure of the Sn layer is modeled as a novel form of quasicrystalline clathrate on the basis of the following: Firstly, from ab-initio theory, the energy of bulk Sn clathrate quasicrystal is lower than the high temperature metallic $β$-Sn phase, but higher than the low temperature $α$-Sn phase. A comparative study of the free slab energetics shows that surface energy favors clathrate over $α$-Sn up to about 4 nm layer thickness, and matches $β$-Sn for narrow window of slab thickness of 2-3 nm. Secondly, the bulk clathrate exhibits gap opening near Fermi energy, while the free slab form exhibits a pronouced pseudogap, which explains the pseudogap observed in photoemission. Thirdly, the STM images exhibit good agreement with clathrate model. We establish the adlayer-substrate compatibility based on very similar (within 1%) the cage-cage separation in the Sn clathrate and the pseudo-Mackay cluster-cluster separation on the $i$-Al-Pd-Mn surface. Furthermore, the nucleation centers of the Sn adlayer on the substrate are identified and these are shown to be a valid part of the Sn clathrate structure. Thus, based on both experiment and theory, we propose that 4 nm thick Sn adlayer deposited on 5-fold surface of $i$-Al-Pd-Mn substrate is in fact a metastable realization of elemental, clathrate family quasicrystal.

cond-mat.other↗